(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide

C22H21N7O — CID 170746018

IUPAC(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C#N)C#N)cc2)=C/N)cc1
InChIInChI=1S/C22H21N7O/c23-9-19(10-24)17-5-1-15(2-6-17)12-28-14-20(11-25)22(30)29-13-16-3-7-18(8-4-16)21(26)27/h1-8,11,14,19H,12-13,25H2,(H3,26,27)(H,29,30)/b20-11+,28-14+
InChIKeyWVBRVGYLRZYBLY-UVPVUANZSA-N
MW399.46 g/mol
LogP1.83
Rot. Bonds8

About (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide (PubChem CID 170746018) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide
PubChem CID170746018
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C#N)C#N)cc2)=C/N)cc1
InChIInChI=1S/C22H21N7O/c23-9-19(10-24)17-5-1-15(2-6-17)12-28-14-20(11-25)22(30)29-13-16-3-7-18(8-4-16)21(26)27/h1-8,11,14,19H,12-13,25H2,(H3,26,27)(H,29,30)/b20-11+,28-14+
InChIKeyWVBRVGYLRZYBLY-UVPVUANZSA-N
XLogP1.83
TPSA164.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
CID 170746053
(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
CID 170746019
(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane
CID 170745936
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene
CID 170746052
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
CID 170746032
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
4-[[1-(4-methylphenyl)ethenylamino]methyl]benzenecarboximidamide
CID 170072925
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide (CID 170746018) is (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide is [H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C#N)C#N)cc2)=C/N)cc1.
What is the InChIKey of (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide?
The InChIKey is WVBRVGYLRZYBLY-UVPVUANZSA-N. The full InChI is InChI=1S/C22H21N7O/c23-9-19(10-24)17-5-1-15(2-6-17)12-28-14-20(11-25)22(30)29-13-16-3-7-18(8-4-16)21(26)27/h1-8,11,14,19H,12-13,25H2,(H3,26,27)(H,29,30)/b20-11+,28-14+.
What are the key properties of (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide has a molecular weight of 399.46 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 170746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).